pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
3.46	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.67	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.52	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.6	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.39	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.33	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.4	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.846	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.759	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.678	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.598	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.521	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.443	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.37	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.298	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.227	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.157	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.45	IUPAC digitized pKa	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.59	Datawarrior	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.5899999	OCHEM	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.635	OCHEM	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1
3.42	AttenGpKa training set	1	0	[NH3+]c1cccc(Cl)c1	Nc1cccc(Cl)c1	mol995	Nc1cccc(Cl)c1